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ID: ALA3211329
Max Phase: Preclinical
Molecular Formula: C14H21N3O
Molecular Weight: 247.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)N/N=C/c1cccnc1
Standard InChI: InChI=1S/C14H21N3O/c1-2-3-4-5-6-9-14(18)17-16-12-13-8-7-10-15-11-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)/b16-12+
Standard InChI Key: GLXFAVDYEVTNBN-FOWTUZBSSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 247.34 | Molecular Weight (Monoisotopic): 247.1685 | AlogP: 2.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 4.38 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):